Compound Detail

CHEMBL477259

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CCCOc1cnc(CN/C=C2\C(=O)NC(=O)c3ccc(C4CCCC4)cc32)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL477259
Phase	Preclinical
Structure Type	MOL
InChI Key	JYXVTNQLJPOFBP-MOSHPQCFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

421.5

MW (Da)

3.63

ALogP

HBA

HBD

100.5

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	6.82	6.82	150.0	1
MCF7 CHEMBL387	IC50	6.52	6.52	300.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	5.92	5.92	1200.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	5.51	5.51	3100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	150.0	nM	6.82	Cytotoxicity against human HCT116 cells after 3 days by SRB assay	19317452
MCF7	IC50	=	300.0	nM	6.52	Cytotoxicity against human MCF7 cells after 3 days by SRB assay	19317452
Cyclin-dependent kinase 2	IC50	=	1200.0	nM	5.92	Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibil...	19317452
Cyclin-dependent kinase 1/cyclin B1	IC50	=	3100.0	nM	5.51	Inhibition of CDK1/Cyclin B1 assessed as inhibition of retinoblastoma susceptibi...	19317452

PubMed	DOI	Target Context	# Activities
19317452	10.1021/jm801026e	MCF7	1
19317452	10.1021/jm801026e	HCT-116	1
19317452	10.1021/jm801026e	Cyclin-dependent kinase 2	1
19317452	10.1021/jm801026e	Cyclin-dependent kinase 1/cyclin B1	1
19317452	10.1021/jm801026e	Cyclin-dependent kinase 4/cyclin D1	1

Data from ChEMBL 36 via Core Engine